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	hartrees
Energy at 0K	-320.125088
Energy at 298.15K	-320.130814
Nuclear repulsion energy	188.616564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3070	3.86
2	A'	3064	2956	15.46
3	A'	1761	1699	429.99
4	A'	1466	1414	4.51
5	A'	1438	1387	54.34
6	A'	1353	1305	182.88
7	A'	1182	1140	1.02
8	A'	1039	1002	92.62
9	A'	881	849	172.35
10	A'	679	655	20.43
11	A'	586	566	2.58
12	A'	342	330	3.28
13	A"	3163	3051	11.79
14	A"	1443	1392	11.54
15	A"	1155	1114	0.57
16	A"	785	758	11.98
17	A"	207	200	0.76
18	A"	146	141	1.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.616	0.000
O2	-1.206	0.550	0.000
O3	0.716	1.580	0.000
O4	0.712	-0.592	0.000
C5	-0.136	-1.748	0.000
H6	0.574	-2.581	0.000
H7	-0.762	-1.774	0.899
H8	-0.762	-1.774	-0.899

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2083	1.2001	1.4021	2.3684	3.2485	2.6650	2.6650
O2	1.2083		2.1810	2.2318	2.5346	3.6014	2.5304	2.5304
O3	1.2001	2.1810		2.1713	3.4350	4.1629	3.7733	3.7733
O4	1.4021	2.2318	2.1713		1.4338	1.9939	2.0924	2.0924
C5	2.3684	2.5346	3.4350	1.4338		1.0947	1.0962	1.0962
H6	3.2485	3.6014	4.1629	1.9939	1.0947		1.8019	1.8019
H7	2.6650	2.5304	3.7733	2.0924	1.0962	1.8019		1.7989
H8	2.6650	2.5304	3.7733	2.0924	1.0962	1.8019	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.260	O2	N1	O3	129.800
O2	N1	O4	117.319	O3	N1	O4	112.881
O4	C5	H6	103.292	O4	C5	H7	110.885
O4	C5	H8	110.885	H6	C5	H7	110.666
H6	C5	H8	110.666	H7	C5	H8	110.272

All results from a given calculation for CH₃NO₃ (Methyl nitrate)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	1.123
2	O	-0.492
3	O	-0.529
4	O	-0.526
5	C	0.865
6	H	-0.262
7	H	-0.090
8	H	-0.090

	x	y	z	Total
	-0.393	-3.190	0.000	3.214
CHELPG
AIM
ESP

	x	y	z
x	5.743	0.374	0.000
y	0.374	7.249	0.000
z	0.000	0.000	3.915

<r²>	99.894
(<r²>)^1/2	9.995

All results from a given calculation for CH3NO3 (Methyl nitrate)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO₃ (Methyl nitrate)